1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one

C13H18ClNO — CID 106871192

IUPAC1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
SMILESCc1ccc(CC(=O)CNC(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)15-8-12(16)7-11-5-4-10(3)6-13(11)14/h4-6,9,15H,7-8H2,1-3H3
InChIKeyHHWVNXZWBOGXHG-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one

1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one (PubChem CID 106871192) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
PubChem CID106871192
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
SMILESCc1ccc(CC(=O)CNC(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)15-8-12(16)7-11-5-4-10(3)6-13(11)14/h4-6,9,15H,7-8H2,1-3H3
InChIKeyHHWVNXZWBOGXHG-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-3-(propan-2-ylamino)propan-2-one
CID 107311300
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
2-[(2-chloro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 106863106
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(5-fluoro-2-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 105376529
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113
2-[(2-chloro-4-methylphenyl)methylamino]-N,N-dimethylpropanamide
CID 106862474
2-[(2-chloro-4-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 106863116

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one (CID 106871192) is 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one is Cc1ccc(CC(=O)CNC(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one?
The InChIKey is HHWVNXZWBOGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)15-8-12(16)7-11-5-4-10(3)6-13(11)14/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one?
1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one is sourced from PubChem (CID 106871192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).